2,5-bis(2-adamantyl)-1H-imidazole-4-carboxylic acid

C24H32N2O2 — CID 3011565

IUPAC2,5-bis(2-adamantyl)-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1nc(C2C3CC4CC(C3)CC2C4)[nH]c1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H32N2O2/c27-24(28)22-21(19-15-3-11-1-12(5-15)6-16(19)4-11)25-23(26-22)20-17-7-13-2-14(9-17)10-18(20)8-13/h11-20H,1-10H2,(H,25,26)(H,27,28)
InChIKeyAMCSJSSDLBPOCR-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.19
Rot. Bonds3

About 2,5-bis(2-adamantyl)-1H-imidazole-4-carboxylic acid

2,5-bis(2-adamantyl)-1H-imidazole-4-carboxylic acid (PubChem CID 3011565) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 2,5-bis(2-adamantyl)-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2,5-bis(2-adamantyl)-1H-imidazole-4-carboxylic acid
PubChem CID3011565
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name2,5-bis(2-adamantyl)-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1nc(C2C3CC4CC(C3)CC2C4)[nH]c1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H32N2O2/c27-24(28)22-21(19-15-3-11-1-12(5-15)6-16(19)4-11)25-23(26-22)20-17-7-13-2-14(9-17)10-18(20)8-13/h11-20H,1-10H2,(H,25,26)(H,27,28)
InChIKeyAMCSJSSDLBPOCR-UHFFFAOYSA-N
XLogP5.19
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-adamantyl)-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2,5-bis(2-adamantyl)-1H-imidazole-4-carboxylic acid (CID 3011565) is 2,5-bis(2-adamantyl)-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2,5-bis(2-adamantyl)-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2,5-bis(2-adamantyl)-1H-imidazole-4-carboxylic acid is O=C(O)c1nc(C2C3CC4CC(C3)CC2C4)[nH]c1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2,5-bis(2-adamantyl)-1H-imidazole-4-carboxylic acid?
The InChIKey is AMCSJSSDLBPOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2/c27-24(28)22-21(19-15-3-11-1-12(5-15)6-16(19)4-11)25-23(26-22)20-17-7-13-2-14(9-17)10-18(20)8-13/h11-20H,1-10H2,(H,25,26)(H,27,28).
What are the key properties of 2,5-bis(2-adamantyl)-1H-imidazole-4-carboxylic acid?
2,5-bis(2-adamantyl)-1H-imidazole-4-carboxylic acid has a molecular weight of 380.53 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-adamantyl)-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 3011565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).